N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide

C28H24Cl3N3O2 — CID 124539805

About N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide

N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 124539805) has the molecular formula C28H24Cl3N3O2 and a molecular weight of 540.88 g/mol. Its IUPAC name is N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 124539805
• Molecular Formula: C28H24Cl3N3O2
• Molecular Weight: 540.88 g/mol
• Exact Mass: 539.09
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: C/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2
• InChI: InChI=1S/C28H24Cl3N3O2/c1-16(33-34-27(35)15-36-26-12-10-18(29)14-24(26)31)17-9-11-25-22(13-17)19-6-4-7-20(19)28(32-25)21-5-2-3-8-23(21)30/h2-6,8-14,19-20,28,32H,7,15H2,1H3,(H,34,35)/b33-16-/t19-,20+,28-/m1/s1
• InChIKey: ATHBKLFMIXJHQW-DOVAMCHSSA-N
• XLogP: 7.39
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.88
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide (CID 124539805) is N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

The canonical SMILES for N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide is C/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2.

What is the InChIKey of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

The InChIKey is ATHBKLFMIXJHQW-DOVAMCHSSA-N. The full InChI is InChI=1S/C28H24Cl3N3O2/c1-16(33-34-27(35)15-36-26-12-10-18(29)14-24(26)31)17-9-11-25-22(13-17)19-6-4-7-20(19)28(32-25)21-5-2-3-8-23(21)30/h2-6,8-14,19-20,28,32H,7,15H2,1H3,(H,34,35)/b33-16-/t19-,20+,28-/m1/s1.

What are the key properties of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide?

N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 540.88 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 124539805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).